2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride

C29H44ClF2N3O4S — CID 158110318

About 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride

2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride (PubChem CID 158110318) has the molecular formula C29H44ClF2N3O4S and a molecular weight of 604.20 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
• PubChem CID: 158110318
• Molecular Formula: C29H44ClF2N3O4S
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
• SMILES: CCCC(CCC)S(=O)(=O)CC(N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(CC)c1.Cl
• InChI: InChI=1S/C29H43F2N3O4S.ClH/c1-4-8-25(9-5-2)39(37,38)19-26(32)29(36)34-27(15-22-13-23(30)16-24(31)14-22)28(35)18-33-17-21-11-7-10-20(6-3)12-21;/h7,10-14,16,25-28,33,35H,4-6,8-9,15,17-19,32H2,1-3H3,(H,34,36);1H/t26?,27-,28?;/m0./s1
• InChIKey: NVPKZAPMMRTNQP-LSDRXPFUSA-N
• XLogP: 3.84
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The IUPAC name of 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride (CID 158110318) is 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The canonical SMILES for 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride is CCCC(CCC)S(=O)(=O)CC(N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(CC)c1.Cl.

What is the InChIKey of 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

The InChIKey is NVPKZAPMMRTNQP-LSDRXPFUSA-N. The full InChI is InChI=1S/C29H43F2N3O4S.ClH/c1-4-8-25(9-5-2)39(37,38)19-26(32)29(36)34-27(15-22-13-23(30)16-24(31)14-22)28(35)18-33-17-21-11-7-10-20(6-3)12-21;/h7,10-14,16,25-28,33,35H,4-6,8-9,15,17-19,32H2,1-3H3,(H,34,36);1H/t26?,27-,28?;/m0./s1.

What are the key properties of 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride?

2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride has a molecular weight of 604.20 g/mol, XLogP of 3.84, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride is sourced from PubChem (CID 158110318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).